HRID175357

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3776

Isopropanol

C3H8O

HCID81531

Diisopropylethylamine

C8H19N

HCID90495

Di-tert-butyl dicarbonate

C10H18O5

结构：CC(C)(C)OC(=O)N1CC=C(c2cc3c(Cl)ncnc3[nH]2)CC1

HCID58709797

未命名化合物

结构：Clc1n[nH]c2ccc(Nc3ncnc4[nH]c(C5=CCNCC5)cc34)cc12

HCID178478422

未命名化合物

HCID178507360

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]nc(Cl)c5c4)ncnc3[nH]2)CC1

HCID178451732

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9d4f4efd119b48e987cb3fbaed8c04e3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([c:14]2[cH:15][c:16]3[c:17]([n:18][cH:19][n:20][c:21]3[Cl:22])[nH:23]2)=[CH:12][CH2:13]1.[C:74]([O:75][C:76]([O:77][C:78]([O:79][C:80]([CH3:81])([CH3:82])[CH3:83])=[O:84])=[O:85])([CH3:86])([CH3:87])[CH3:88].[CH:35]([OH:36])([CH3:37])[CH3:38].[CH:65]([N:66]([CH2:67][CH3:68])[CH:69]([CH3:70])[CH3:71])([CH3:72])[CH3:73].[Cl:39][c:40]1[c:41]2[c:42]([cH:43][cH:44][c:45]([NH:46][c:47]3[c:48]4[cH:49][c:50]([C:51]5=[CH:56][CH2:55][NH:54][CH2:53][CH2:52]5)[nH:57][c:58]4[n:59][cH:60][n:61]3)[cH:62]2)[nH:63][n:64]1.[NH2:24][c:25]1[cH:26][c:27]2[c:28]([Cl:34])[n:29][nH:30][c:31]2[cH:32][cH:33]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([c:14]2[cH:15][c:16]3[c:17]([n:18][cH:19][n:20][c:21]3[NH:24][c:25]3[cH:26][c:27]4[c:28]([Cl:34])[n:29][nH:30][c:31]4[cH:32][cH:33]3)[nH:23]2)=[CH:12][CH2:13]1